1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol

C18H23N3O4 — CID 146423810

IUPAC1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol
SMILESCc1cccc(OC(NCCNc2cccc([N+](=O)[O-])c2)C(C)O)c1
InChIInChI=1S/C18H23N3O4/c1-13-5-3-8-17(11-13)25-18(14(2)22)20-10-9-19-15-6-4-7-16(12-15)21(23)24/h3-8,11-12,14,18-20,22H,9-10H2,1-2H3
InChIKeyJFPOEVPDCOZNLD-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.69
Rot. Bonds9

About 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol

1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol (PubChem CID 146423810) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol
PubChem CID146423810
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol
SMILESCc1cccc(OC(NCCNc2cccc([N+](=O)[O-])c2)C(C)O)c1
InChIInChI=1S/C18H23N3O4/c1-13-5-3-8-17(11-13)25-18(14(2)22)20-10-9-19-15-6-4-7-16(12-15)21(23)24/h3-8,11-12,14,18-20,22H,9-10H2,1-2H3
InChIKeyJFPOEVPDCOZNLD-UHFFFAOYSA-N
XLogP2.69
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-(3-nitroanilino)propanoic acid
CID 3428930
1-(3-nitroanilino)propan-2-ol
CID 43500225
3-(3-nitroanilino)propanamide
CID 21238871
3-(3-nitroanilino)-1-thiophen-2-ylpropan-1-one
CID 5178727
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
3-(3-nitroanilino)propan-1-ol
CID 13409919
1-(3-nitroanilino)propan-2-one
CID 141021170
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
2-(carbamoylamino)-3-methyl-N-(3-nitrophenyl)pentanamide
CID 78512638
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol?
The IUPAC name of 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol (CID 146423810) is 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol?
The canonical SMILES for 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol is Cc1cccc(OC(NCCNc2cccc([N+](=O)[O-])c2)C(C)O)c1.
What is the InChIKey of 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol?
The InChIKey is JFPOEVPDCOZNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-13-5-3-8-17(11-13)25-18(14(2)22)20-10-9-19-15-6-4-7-16(12-15)21(23)24/h3-8,11-12,14,18-20,22H,9-10H2,1-2H3.
What are the key properties of 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol?
1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol has a molecular weight of 345.40 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-1-[2-(3-nitroanilino)ethylamino]propan-2-ol is sourced from PubChem (CID 146423810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).